1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase ID: 117313
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: n1c(scc1CN1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C14H17N3S/c1-2-4-12(5-3-1)14-16-13(11-18-14)10-17-8-6-15-7-9-17/h1-5,11,15H,6-10H2
• InChIKey: DLMLHZQIPWEQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine
• Synonyms: 1-[(2-Phenyl-1,3-thiazol-4-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD08444443
• PubChem SID: 162102071
• PubChem CID: 16227339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9762015
• LogD (pH = 7.4): 0.337748
• Log P: 2.1437492
• Molar Refractivity: 85.1439 cm^3
• Polarizability: 29.922104 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.438
• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%; 95+%